We describe a nonparametric approach for accurate determination of the slowest relaxation eigenvectors of molecular dynamics. The approach is blind as it uses no system specific information. In particular, it does not require a functional form with many parameters to closely approximate eigenvectors, e.g., linear combinations of molecular descriptors or a deep neural network, and thus no extensive expertise with the system. We suggest a rigorous and sensitive validation/optimality criterion for an eigenvector. The criterion uses only eigenvector time series and can be used to validate eigenvectors computed by other approaches. The power of the approach is illustrated on long atomistic protein folding trajectories. The determined eigenvectors pass the validation test at a time scale of 0.2 ns, much shorter than alternative approaches.
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http://dx.doi.org/10.1021/acs.jctc.0c01277 | DOI Listing |
Introduction: China implemented a dynamic zero-COVID strategy to curb viral transmission in response to the coronavirus disease 2019 (COVID-19) pandemic. This strategy was designed to inhibit mutation of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the virus responsible for COVID-19. This study explores the dynamics of viral evolution under stringent non-pharmaceutical interventions (NPIs) through real-world observations.
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January 2025
Department of Molecular and Developmental Medicine, Siena University, Siena, 53100, Italy.
Background: Endocrine-disrupting chemicals (EDCs) interfere with the endocrine system and negatively impact reproductive health. Biochanin A (BCA), an isoflavone with anti-inflammatory and estrogen-like properties, has been identified as one such EDC. This study investigates the effects of BCA on transcription, metabolism, and hormone regulation in primary human granulosa cells (GCs), with a specific focus on the activation of bitter taste receptors (TAS2Rs).
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January 2025
College of Environment and Bioengineering, Henan University of Engineering, Zhengzhou, 451191, China.
This study aims to explore the mechanism behind the influence of stress on gas adsorption by coal during deep mining and improve the accuracy of gas disaster prevention and control. To achieve this aim, thermodynamic analysis was conducted on the process of gas adsorption by loaded coal, and modified thermodynamic model proposed by previous scholars. It is found that stress plays an important role in gas adsorption by coal.
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January 2025
Department of Pathology, Division of Microbiology, Faculty of Veterinary Medicine, Wroclaw University of Environmental and Life Sciences, 50-375, Wroclaw, Poland.
The process of viral entry into host cells is crucial for the establishment of infection and the determination of viral pathogenicity. A comprehensive understanding of entry pathways is fundamental for the development of novel therapeutic strategies. Standard techniques for investigating viral entry include confocal microscopy and flow cytometry, both of which provide complementary qualitative and quantitative data.
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January 2025
Department of Physics and Astronomy, Aarhus University, Aarhus, Denmark.
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example upon double ionization of small organic molecules, and have recently sparked much scientific interest. We have studied the dynamics of the [Formula: see text]-roaming reaction leading to the formation of [Formula: see text] after two-photon double ionization of ethanol and 2-aminoethanol, using an XUV-UV pump-probe scheme.
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